ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate

• ChemBase编号: 375027
• 分子式: C19H26FNO4
• 平均质量: 351.4124432
• 单一同位素质量: 351.18458654
• SMILES: C1(CN(C(=O)CCOC)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C19H26FNO4/c1-3-25-18(23)19(13-15-7-4-5-8-16(15)20)10-6-11-21(14-19)17(22)9-12-24-2/h4-5,7-8H,3,6,9-14H2,1-2H3
• InChIKey: JWDVUWMGVMLTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(3-methoxypropanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4887638
• LogD (pH = 7.4): 2.488764
• Log P: 2.488764
• 摩尔折射率: 92.5711 cm^3
• 极化性: 35.91009 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.45
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5